WIEN2k

WIEN2k
Basic data
developer	Institute for Materials Chemistry, TU Vienna : P. Blaha, K. Schwarz, GKH Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran and LD Marks
Publishing year	1990
Current  version	WIEN2k_18.2 (July 17, 2018)
operating system	Linux / Unix
programming language	Fortran 90
category	Simulation software
License	proprietary (industry: 4000 €; universities: 400 €)
German speaking	No
susi.theochem.tuwien.ac.at

WIEN2k is a program package for solid state physics with which quantum mechanical calculations for the band structure of crystal lattices can be carried out. It is written in Fortran and uses the linearized augmented plane wave method (LAPW) and the local orbital method (LO) for the approximate solution of the Kohn-Sham equation of density functional theory .

history

WIEN2k was originally developed by Peter Blaha and Karlheinz Schwarz from the Institute for Materials Chemistry at the Technical University of Vienna . In 1990 the code of the original program VIENNA was published. The next releases were WIEN93 , WIEN97 and WIEN2k. WIEN2k was licensed more than 3000 times by 2018.

Range of functions

WIEN2k is one of the most exact density functional theory simulation programs and is used as a reference value for benchmarks.

• LDA , GGA , meta-GGA (interface with Libxc, a library of exchange correlation functions for DFT), LDA + U and EECE, orbital polarization, hybrid DFT
• Centrosymmetric as well as non-centrosymmetric unit cells, all 230 room groups are implemented
• Spin polarization ( ferromagnetic or antiferromagnetic structures), spin-orbit coupling
• sequential mode, k-parallel mode (without MPI , slow network with normal NFS ), massively parallel MPI mode ( shared memory or InfiniBand )
• Energy bands and density of states
• Electron and spin densities , X-ray structure factors , potentials , STM and AFM simulations
• Bader's “atoms-in-molecule” concept
• Total energy , forces , equilibrium geometries, structure optimization, elastic constants , molecular dynamics
• Phonons with an interface to K. Parlinski's PHONON or A. Togo's Phonopy program
• electric field gradients , isomeric shifts , hyperfine fields, NMR chemical shifts , NMR Knight Shifts
• X-ray emission and absorption spectra , electron energy loss spectra
• Optical properties
• Fermi surfaces

Web links

• Website WIEN2k

literature

• Peter Blaha, Karlheinz Schwarz, Georg Kent Hellerup Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran and LD Marks: An Augmented Plane Wave + Local orbital Program for Calculating Crystal Properties . Ed .: K. Schwarz. Techn. Universitat Wien, Austria, 2001, ISBN 3-9501031-1-2 (English).
• Karlheinz Schwarz, Peter Blaha: DFT calculations of solids in the ground state . In: T. Woike, D. Schaniel (eds.): Structures on different time scales . Walter de Gruyter GmbH & Co KG, 2018, ISBN 978-3-11-044209-0 , p. 67-100 (English).
• Karlheinz Schwarz, Peter Blaha: DFT calculations for real solids . In: Richard Dronkowski, Shinichi Kikkawa, Andreas Stein (Eds.): Handbook of Solid State Chemistry . Volume 5: Theoretical Description. American Cancer Society, Weinheim, Germany 2017, ISBN 978-3-527-69103-6 , chap. 8 , p. 227-259 , doi : 10.1002 / 9783527691036.hsscvol5022 (English).
• Karlheinz Schwarz, Peter Blaha, Samuel B. Trickey: Electronic structure of solids with WIEN2k . In: Molecular Physics . tape 108 , no. 21-23 . Taylor & Francis, 2010, pp. 3147-3166 , doi : 10.1080 / 00268976.2010.506451 (English).
• Karlheinz Schwarz, Peter Blaha: Solid state calculations using WIEN2k . In: Computational Materials Science . Proceedings of the Symposium on Software Development for Process and Materials Design. tape 28 , no. 2 , 2003, ISSN  0927-0256 , p. 259-273 , doi : 10.1016 / S0927-0256 (03) 00112-5 (English).
• Karlheinz Schwarz, Peter Blaha and Georg Kent Hellerup Madsen: Electronic structure calculations of solids using the WIEN2k package for material sciences . In: Computer Physics Communications . Proceedings of the Europhysics Conference on Computational Physics Computational Modeling and Simulation of Complex Systems. tape 147 , no. 1 , 2002, ISSN  0010-4655 , p. 71-76 , doi : 10.1016 / S0010-4655 (02) 00206-0 (English).

Individual evidence

1. ↑ ^{a b} WIEN2k. Retrieved July 29, 2018 . 
2. ↑ WIEN2k computer requirements. Retrieved July 28, 2018 . 
3. ↑ ^{a b} Request and Registration. Retrieved July 29, 2018 . 
4. ↑ Peter Blaha, Karlheinz Schwarz, P. Sorantin, Samuel B. Trickey: Full-potential, linearized augmented plane wave programs for crystalline systems . In: Computer Physics Communications . tape 59 , no. 2 , 1990, ISSN  0010-4655 , pp. 399-415 , doi : 10.1016 / 0010-4655 (90) 90187-6 (English, sciencedirect.com ).
5. ^ Karlheinz Schwarz, Peter Blaha: Solid state calculations using WIEN2k . In: Computational Materials Science . tape 28 , 2003, p. 259-273 , doi : 10.1016 / S0927-0256 (03) 00112-5 (English).
6. ↑ Kurt Lejaeghere, Veronique Van Speybroeck, Guido Van Oost, Stefaan Cottenier: Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals . In: Critical Reviews in Solid State and Materials Science . tape 39 , no. 1 . Taylor & Francis, 2014, pp. 1-24 (English).